MMsINC Database Search


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MMsINC code: MMs03521388

Type: Neutral
Formula: C₁₁H₁₈N₂O+2

SMILES:

O[N+]1(CCCC1c1ccc[n+](c1)C)C

InChI:

InChI=1/C11H18N2O/c1-12-7-3-5-10(9-12)11-6-4-8-13(11,2)14/h3,5,7,9,11,14H,4,6,8H2,1-2H3/q+2/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.978 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -0.19919	SlogP: 1.6365	Reactive groups: 0

Topological Properties
Globularity: 0.209216	Sterimol/B1: 2.94918	Sterimol/B2: 3.69675	Sterimol/B3: 4.4899
Sterimol/B4: 5.29454	Sterimol/L: 11.4621

Surface and Volume Properties
Accessible surface: 402.275	Positive charged surface: 343.622	Negative charged surface: 58.6535	Volume: 203.875
Hydrophobic surface: 307.051	Hydrophilic surface: 95.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.